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ASINEX-ZINC00327188

 MMsINC code: MMs00119117
Type: Neutral
Formula: C12H16N4O3S
SMILES:   S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CC=C
InChI:   InChI=1/C12H16N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h4,7,17H,1,5-6H2,2-3H3,(H,14,18,19)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -3.03836  SlogP: 1.108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552037  Sterimol/B1: 2.88839  Sterimol/B2: 3.44752  Sterimol/B3: 5.16213
  Sterimol/B4: 6.52856  Sterimol/L: 14.0139 
 
 Surface and Volume Properties
  Accessible surface: 524.318  Positive charged surface: 357.778  Negative charged surface: 166.539  Volume: 265.625
  Hydrophobic surface: 245.336  Hydrophilic surface: 278.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.